3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylpropyl)propanamide

• ChemBase编号: 360793
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCC1CCCCC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H31N3O2/c1-17(19-10-6-3-7-11-19)16-23-20(26)13-15-22-25-24-21(27-22)14-12-18-8-4-2-5-9-18/h3,6-7,10-11,17-18H,2,4-5,8-9,12-16H2,1H3,(H,23,26)
• InChIKey: RDTBRSGGGQJLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylpropyl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylpropyl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.18117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5671906
• LogD (pH = 7.4): 3.5671906
• Log P: 3.5671906
• 摩尔折射率: 107.6947 cm^3
• 极化性: 41.209713 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9